3-[(trifluoromethyl)sulfanyl]propanoic acid

• ChemBase ID: 256930
• Molecular Formular: C4H5F3O2S
• Molecular Mass: 174.1415096
• Monoisotopic Mass: 173.99623506
• SMILES: C(SCCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CCSC(F)(F)F
• InChI: InChI=1S/C4H5F3O2S/c5-4(6,7)10-2-1-3(8)9/h1-2H2,(H,8,9)
• InChIKey: OOVGGQBKEHHKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(trifluoromethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(trifluoromethyl)sulfanyl]propanoic acid
• Synonyms: 3-[(trifluoromethyl)thio]propanoic acid

Database IDs

• MDL Number: MFCD11099524
• PubChem SID: 164312840
• PubChem CID: 12809749

CALCULATED PROPERTIES

• Acid pKa: 3.4441223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12998174
• LogD (pH = 7.4): -1.2160267
• Log P: 2.1753066
• Molar Refractivity: 29.9515 cm^3
• Polarizability: 11.520789 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%